methyl 4-[[3-(4-fluorophenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoate

C17H13FN2O4S — CID 16643908

IUPACmethyl 4-[[3-(4-fluorophenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoate
SMILESCOC(=O)c1ccc(NC2SC(=O)N(c3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C17H13FN2O4S/c1-24-16(22)10-2-6-12(7-3-10)19-14-15(21)20(17(23)25-14)13-8-4-11(18)5-9-13/h2-9,14,19H,1H3
InChIKeyQGHMCQLYROSDDH-UHFFFAOYSA-N
MW360.37 g/mol
LogP3.25
Rot. Bonds4

About methyl 4-[[3-(4-fluorophenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoate

methyl 4-[[3-(4-fluorophenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoate (PubChem CID 16643908) has the molecular formula C17H13FN2O4S and a molecular weight of 360.37 g/mol. Its IUPAC name is methyl 4-[[3-(4-fluorophenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-(4-fluorophenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoate
PubChem CID16643908
Molecular FormulaC17H13FN2O4S
Molecular Weight360.37 g/mol
Exact Mass360.06
IUPAC Namemethyl 4-[[3-(4-fluorophenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoate
SMILESCOC(=O)c1ccc(NC2SC(=O)N(c3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C17H13FN2O4S/c1-24-16(22)10-2-6-12(7-3-10)19-14-15(21)20(17(23)25-14)13-8-4-11(18)5-9-13/h2-9,14,19H,1H3
InChIKeyQGHMCQLYROSDDH-UHFFFAOYSA-N
XLogP3.25
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-(4-fluorophenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoate?
The IUPAC name of methyl 4-[[3-(4-fluorophenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoate (CID 16643908) is methyl 4-[[3-(4-fluorophenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[3-(4-fluorophenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[3-(4-fluorophenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoate is COC(=O)c1ccc(NC2SC(=O)N(c3ccc(F)cc3)C2=O)cc1.
What is the InChIKey of methyl 4-[[3-(4-fluorophenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoate?
The InChIKey is QGHMCQLYROSDDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2O4S/c1-24-16(22)10-2-6-12(7-3-10)19-14-15(21)20(17(23)25-14)13-8-4-11(18)5-9-13/h2-9,14,19H,1H3.
What are the key properties of methyl 4-[[3-(4-fluorophenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoate?
methyl 4-[[3-(4-fluorophenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoate has a molecular weight of 360.37 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-(4-fluorophenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoate is sourced from PubChem (CID 16643908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).